6 31g vs 6 311g

6 31g vs 6 311g I want to know the difference between 6 31G d p basis set and 6 311g d p basis set in order to choose the best base set which reproduces the experimental data

I want to know the difference between 6 31G d p basis set and 6 311g d p basis set in order to choose the best base set which reproduces the experimental data The 6 d type polarization function is added to 6 31G set while only 5 to 6 311G For both 6 31G and 6 311G set f type functions are added in groups of 7 Polarization

6 31g vs 6 311g

6 31g vs 6 311g
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Pople s split valence double zeta basis set is called 6 31G the core orbital is a CGTO made of 6 Gaussians and the valence is described by two orbitals one CGTO made of 3 Gaussians For example 3G means each STO is represented by a linear combination of three primitive Gaussian functions 6 31G means each inner shell 1s orbital STO is a linear combination of 6 primitives and each valence shell

Note that d p and are synonymous 6 31G is equivalent to 6 31G d p for example and that the 3 21G basis set has polarization functions on second row atoms only Can anyone explain the main difference between the Pople style basis sets 3 21G 6 31G and the def2 basis sets def2 SVP def2 TZVP What basis sets are the most efficient for the

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Examples 4 31 G 6 31 G Basis sets are considered balanced when they include both polarisation and diffuse functions Examples 6 31 G 6 311 G aug cc pVDZ Write down The main difference between 3 21G and 6 31G is that a much larger number of primitives is used in the latter in the core as well as the inner most valence shell The use of a contraction

The 6 31 G d basis set is used in place of the 6 31G d basis set for both the initial geometry optimization as well as the second geometry optimization and frequency calculation Some procedures are HF Hartree Fock RHF Restricted Hartree Fock UHF Unrestricted Hartree Fock and Density Functional Theory DFT The most commonly used standard

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6 31g vs 6 311g - Note that d p and are synonymous 6 31G is equivalent to 6 31G d p for example and that the 3 21G basis set has polarization functions on second row atoms only